4-[3-[3-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethyl]-1-[3-(4-methoxyphenyl)propyl]piperidin-1-ium-1-yl]propyl]benzoic acid

C31H39ClN5O4+ — CID 159440927

About 4-[3-[3-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethyl]-1-[3-(4-methoxyphenyl)propyl]piperidin-1-ium-1-yl]propyl]benzoic acid

4-[3-[3-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethyl]-1-[3-(4-methoxyphenyl)propyl]piperidin-1-ium-1-yl]propyl]benzoic acid (PubChem CID 159440927) has the molecular formula C31H39ClN5O4+ and a molecular weight of 581.14 g/mol. Its IUPAC name is 4-[3-[3-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethyl]-1-[3-(4-methoxyphenyl)propyl]piperidin-1-ium-1-yl]propyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[3-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethyl]-1-[3-(4-methoxyphenyl)propyl]piperidin-1-ium-1-yl]propyl]benzoic acid
• PubChem CID: 159440927
• Molecular Formula: C31H39ClN5O4+
• Molecular Weight: 581.14 g/mol
• Exact Mass: 580.27
• IUPAC Name: 4-[3-[3-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethyl]-1-[3-(4-methoxyphenyl)propyl]piperidin-1-ium-1-yl]propyl]benzoic acid
• SMILES: COc1ccc(CCC[N+]2(CCCc3ccc(C(=O)O)cc3)CCCC(CC(=O)c3nc(Cl)c(N)nc3N)C2)cc1
• InChI: InChI=1S/C31H38ClN5O4/c1-41-25-14-10-22(11-15-25)6-3-17-37(16-2-5-21-8-12-24(13-9-21)31(39)40)18-4-7-23(20-37)19-26(38)27-29(33)36-30(34)28(32)35-27/h8-15,23H,2-7,16-20H2,1H3,(H4-,33,34,36,38,39,40)/p+1
• InChIKey: LSDWMFZPEGVQLW-UHFFFAOYSA-O
• XLogP: 5.07
• TPSA: 141.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.14
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethyl]-1-[3-(4-methoxyphenyl)propyl]piperidin-1-ium-1-yl]propyl]benzoic acid?

The IUPAC name of 4-[3-[3-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethyl]-1-[3-(4-methoxyphenyl)propyl]piperidin-1-ium-1-yl]propyl]benzoic acid (CID 159440927) is 4-[3-[3-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethyl]-1-[3-(4-methoxyphenyl)propyl]piperidin-1-ium-1-yl]propyl]benzoic acid.

What is the SMILES notation for 4-[3-[3-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethyl]-1-[3-(4-methoxyphenyl)propyl]piperidin-1-ium-1-yl]propyl]benzoic acid?

The canonical SMILES for 4-[3-[3-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethyl]-1-[3-(4-methoxyphenyl)propyl]piperidin-1-ium-1-yl]propyl]benzoic acid is COc1ccc(CCC[N+]2(CCCc3ccc(C(=O)O)cc3)CCCC(CC(=O)c3nc(Cl)c(N)nc3N)C2)cc1.

What is the InChIKey of 4-[3-[3-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethyl]-1-[3-(4-methoxyphenyl)propyl]piperidin-1-ium-1-yl]propyl]benzoic acid?

The InChIKey is LSDWMFZPEGVQLW-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H38ClN5O4/c1-41-25-14-10-22(11-15-25)6-3-17-37(16-2-5-21-8-12-24(13-9-21)31(39)40)18-4-7-23(20-37)19-26(38)27-29(33)36-30(34)28(32)35-27/h8-15,23H,2-7,16-20H2,1H3,(H4-,33,34,36,38,39,40)/p+1.

What are the key properties of 4-[3-[3-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethyl]-1-[3-(4-methoxyphenyl)propyl]piperidin-1-ium-1-yl]propyl]benzoic acid?

4-[3-[3-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethyl]-1-[3-(4-methoxyphenyl)propyl]piperidin-1-ium-1-yl]propyl]benzoic acid has a molecular weight of 581.14 g/mol, XLogP of 5.07, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethyl]-1-[3-(4-methoxyphenyl)propyl]piperidin-1-ium-1-yl]propyl]benzoic acid is sourced from PubChem (CID 159440927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).